1-(1,3-benzodioxol-5-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanone

C19H19ClN2O3 — CID 3238991

IUPAC1-(1,3-benzodioxol-5-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(c2ccc(Cl)cc2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H19ClN2O3/c20-15-2-4-16(5-3-15)22-9-7-21(8-10-22)12-17(23)14-1-6-18-19(11-14)25-13-24-18/h1-6,11H,7-10,12-13H2
InChIKeyIHSFVHMWNQTIBW-UHFFFAOYSA-N
MW358.83 g/mol
LogP3.07
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanone

1-(1,3-benzodioxol-5-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanone (PubChem CID 3238991) has the molecular formula C19H19ClN2O3 and a molecular weight of 358.83 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanone
PubChem CID3238991
Molecular FormulaC19H19ClN2O3
Molecular Weight358.83 g/mol
Exact Mass358.11
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(c2ccc(Cl)cc2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H19ClN2O3/c20-15-2-4-16(5-3-15)22-9-7-21(8-10-22)12-17(23)14-1-6-18-19(11-14)25-13-24-18/h1-6,11H,7-10,12-13H2
InChIKeyIHSFVHMWNQTIBW-UHFFFAOYSA-N
XLogP3.07
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone
CID 110368863
4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carbaldehyde
CID 94285024
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)piperazine
CID 791218
1-(1,3-benzodioxol-5-yl)-2-(4-benzoylpiperazin-1-yl)ethanone
CID 110368836
[1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone
CID 90512916
ethyl 4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carboxylate
CID 110368868
1-[4-(1,3-benzodioxol-5-yl)butyl]-4-(4-chlorophenyl)piperazine
CID 69443078
1-[3-(1,3-benzodioxol-5-yl)propyl]-4-(4-chlorophenyl)piperazine
CID 69440754
2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 1443738
1-(1,3-benzodioxol-5-yl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone
CID 63635151
N-[4-(4-ethylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 1090054
N'-(1,3-benzodioxol-5-yl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide
CID 42389792

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanone (CID 3238991) is 1-(1,3-benzodioxol-5-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanone is O=C(CN1CCN(c2ccc(Cl)cc2)CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanone?
The InChIKey is IHSFVHMWNQTIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O3/c20-15-2-4-16(5-3-15)22-9-7-21(8-10-22)12-17(23)14-1-6-18-19(11-14)25-13-24-18/h1-6,11H,7-10,12-13H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanone?
1-(1,3-benzodioxol-5-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanone has a molecular weight of 358.83 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 3238991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).